2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

C31H24Cl2N4O4S — CID 19307172

IUPAC2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1
InChIInChI=1S/C31H24Cl2N4O4S/c32-24-13-7-14-25(33)23(24)17-27(37-30(40)19-8-2-1-3-9-19)31(41)35-20-10-6-11-21(16-20)42-18-28(38)36-26-15-5-4-12-22(26)29(34)39/h1-17H,18H2,(H2,34,39)(H,35,41)(H,36,38)(H,37,40)/b27-17+
InChIKeyCOUWGLWVEYGYLD-WPWMEQJKSA-N
MW619.53 g/mol
LogP6.23
Rot. Bonds10

About 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (PubChem CID 19307172) has the molecular formula C31H24Cl2N4O4S and a molecular weight of 619.53 g/mol. Its IUPAC name is 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
PubChem CID19307172
Molecular FormulaC31H24Cl2N4O4S
Molecular Weight619.53 g/mol
Exact Mass618.09
IUPAC Name2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1
InChIInChI=1S/C31H24Cl2N4O4S/c32-24-13-7-14-25(33)23(24)17-27(37-30(40)19-8-2-1-3-9-19)31(41)35-20-10-6-11-21(16-20)42-18-28(38)36-26-15-5-4-12-22(26)29(34)39/h1-17H,18H2,(H2,34,39)(H,35,41)(H,36,38)(H,37,40)/b27-17+
InChIKeyCOUWGLWVEYGYLD-WPWMEQJKSA-N
XLogP6.23
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.53
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19312644
2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19313508
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307126
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307152
4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 21385310
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
2-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 19305300
3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 19305146
N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300365
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312592
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319483
N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308553

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (CID 19307172) is 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is NC(=O)c1ccccc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The InChIKey is COUWGLWVEYGYLD-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H24Cl2N4O4S/c32-24-13-7-14-25(33)23(24)17-27(37-30(40)19-8-2-1-3-9-19)31(41)35-20-10-6-11-21(16-20)42-18-28(38)36-26-15-5-4-12-22(26)29(34)39/h1-17H,18H2,(H2,34,39)(H,35,41)(H,36,38)(H,37,40)/b27-17+.
What are the key properties of 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide has a molecular weight of 619.53 g/mol, XLogP of 6.23, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 19307172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).